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IBS-ZINC01826519

 MMsINC code: MMs01777669
Type: Neutral
Formula: C22H31NO
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CCNCc1ccccc1
InChI:   InChI=1/C22H31NO/c1-17(2)22(14-15-23-16-19-8-6-5-7-9-19)20-10-12-21(13-11-20)24-18(3)4/h5-13,17-18,22-23H,14-16H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -5.40698  SlogP: 5.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711642  Sterimol/B1: 3.1728  Sterimol/B2: 3.62713  Sterimol/B3: 4.02644
  Sterimol/B4: 9.90368  Sterimol/L: 17.633 
 
 Surface and Volume Properties
  Accessible surface: 670.205  Positive charged surface: 451.544  Negative charged surface: 218.661  Volume: 365
  Hydrophobic surface: 563.329  Hydrophilic surface: 106.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01777670
IBS-ZINC01826519